CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103069_s0 (3173)

Formula C₂₃H₃₀O₃

MW 354.49

InChIKey RSBMBCFAQZUHFQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.5838

PSA 54.37

MR 109.429

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.36732

PM7_Total_Energy_ev -4115.16896

PM7_Electronic_Energy_ev -32381.04415

PM7_Dipole_Debye 4.8682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 422.7

PM7_COSMO_Volue_cubic_ang 480.81

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.333817154513664

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-allyl-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

SMILES C1(=C(C(CC(C1=O)CC=C)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C

Canonical_SMILES C=CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C

InChI 1/C23H30O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h7-8,10-14,19H,1,9,15H2,2-6H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H30O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h7-8,10-14,19H,1,9,15H2,2-6H3,(H,24,25)/b11-8+,13-12+,16-10+,17-14+/t19-/m0/s1

AuxInfo 1/1/N:4,19,20,18,21,22,11,7,23,9,8,6,5,10,15,12,13,1,16,2,14,3,17,25,26,24/E:(5,6)(24,25)/F:4,19,20,18,21,22,11,7,23,9,8,6,5,10,15,12,13,1,16,2,14,3,17,26,25,24/E:(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;w5;;w7;s7;;d4;s6w9;s8w10;s10;;s3s15;s2s15;s1;s12;s13;s17;s17;s11s16;d3;d14;s14;s4;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-.8675,-.4975,0;-1.735,0,0;;3.0474,-.418,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;2.7073,.5223,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;1.7228,.6979,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;3.5397,-.5058,0;2.7253,-.8004,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;3.0294,.9047,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1729,1.4744,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;1.635,.2057,0;1.8106,1.1902,0;-9.0958,-.2607,0;

Duplicates CHEMBL103069_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103069_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103069_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103069_s0.sdf

Formula	C₂₃H₃₀O₃
MW	354.49
InChIKey	RSBMBCFAQZUHFQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.5838
PSA	54.37
MR	109.429
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.36732
PM7_Total_Energy_ev	-4115.16896
PM7_Electronic_Energy_ev	-32381.04415
PM7_Dipole_Debye	4.8682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	422.7
PM7_COSMO_Volue_cubic_ang	480.81
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.333817154513664
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-[(4~{S})-4-allyl-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
SMILES	C1(=C(C(CC(C1=O)CC=C)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C)C
Canonical_SMILES	C=CC[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI	1/C23H30O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h7-8,10-14,19H,1,9,15H2,2-6H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H30O3/c1-7-9-19-15-23(5,6)20(18(4)22(19)26)13-12-16(2)10-8-11-17(3)14-21(24)25/h7-8,10-14,19H,1,9,15H2,2-6H3,(H,24,25)/b11-8+,13-12+,16-10+,17-14+/t19-/m0/s1
AuxInfo	1/1/N:4,19,20,18,21,22,11,7,23,9,8,6,5,10,15,12,13,1,16,2,14,3,17,25,26,24/E:(5,6)(24,25)/F:4,19,20,18,21,22,11,7,23,9,8,6,5,10,15,12,13,1,16,2,14,3,17,26,25,24/E:(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;w5;;w7;s7;;d4;s6w9;s8w10;s10;;s3s15;s2s15;s1;s12;s13;s17;s17;s11s16;d3;d14;s14;s4;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-.8675,-.4975,0;-1.735,0,0;;3.0474,-.418,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9311,-.0075,0;2.7073,.5223,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;-7.7964,-.5088,0;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;1.7228,.6979,0;.8653,-.5013,0;-7.795,-1.5088,0;-8.6632,-.0101,0;3.5397,-.5058,0;2.7253,-.8004,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.4956,-1.7569,0;-4.3316,-1.0038,0;-6.9319,.4925,0;3.0294,.9047,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1729,1.4744,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-5.4497,.4276,0;-4.9485,-.4377,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;1.635,.2057,0;1.8106,1.1902,0;-9.0958,-.2607,0;
Duplicates	CHEMBL103069_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103069_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103069_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103069_s0.sdf